N-[1-(4-methylphenyl)ethyl]-3-nitroaniline

C15H16N2O2 — CID 43718027

IUPACN-[1-(4-methylphenyl)ethyl]-3-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O2/c1-11-6-8-13(9-7-11)12(2)16-14-4-3-5-15(10-14)17(18)19/h3-10,12,16H,1-2H3
InChIKeyHFISMCFGGHLMCM-UHFFFAOYSA-N
MW256.31 g/mol
LogP4.08
Rot. Bonds4

About N-[1-(4-methylphenyl)ethyl]-3-nitroaniline

N-[1-(4-methylphenyl)ethyl]-3-nitroaniline (PubChem CID 43718027) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-3-nitroaniline
PubChem CID43718027
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC NameN-[1-(4-methylphenyl)ethyl]-3-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O2/c1-11-6-8-13(9-7-11)12(2)16-14-4-3-5-15(10-14)17(18)19/h3-10,12,16H,1-2H3
InChIKeyHFISMCFGGHLMCM-UHFFFAOYSA-N
XLogP4.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372
3-[1-(4-nitrophenyl)ethylamino]phenol
CID 43297394
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43297261
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-3-nitroaniline (CID 43718027) is N-[1-(4-methylphenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-3-nitroaniline is Cc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
The InChIKey is HFISMCFGGHLMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-6-8-13(9-7-11)12(2)16-14-4-3-5-15(10-14)17(18)19/h3-10,12,16H,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)ethyl]-3-nitroaniline?
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline has a molecular weight of 256.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 43718027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).